N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

C31H29N5O6 — CID 159122826

About N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 159122826) has the molecular formula C31H29N5O6 and a molecular weight of 567.60 g/mol. Its IUPAC name is N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
• PubChem CID: 159122826
• Molecular Formula: C31H29N5O6
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=N/c5ccc(C(O)C(O)CO)cc5)c(O)[nH]c4c3)c2)n(C)n1
• InChI: InChI=1S/C31H29N5O6/c1-17-12-26(36(2)35-17)31(42)33-22-5-3-4-19(13-22)28(39)20-8-11-23-24(30(41)34-25(23)14-20)15-32-21-9-6-18(7-10-21)29(40)27(38)16-37/h3-15,27,29,34,37-38,40-41H,16H2,1-2H3,(H,33,42)/b32-15+
• InChIKey: KKHJBMULGORVGZ-VWJSQJICSA-N
• XLogP: 3.54
• TPSA: 173.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 159122826) is N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=N/c5ccc(C(O)C(O)CO)cc5)c(O)[nH]c4c3)c2)n(C)n1.

What is the InChIKey of N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

The InChIKey is KKHJBMULGORVGZ-VWJSQJICSA-N. The full InChI is InChI=1S/C31H29N5O6/c1-17-12-26(36(2)35-17)31(42)33-22-5-3-4-19(13-22)28(39)20-8-11-23-24(30(41)34-25(23)14-20)15-32-21-9-6-18(7-10-21)29(40)27(38)16-37/h3-15,27,29,34,37-38,40-41H,16H2,1-2H3,(H,33,42)/b32-15+.

What are the key properties of N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 567.60 g/mol, XLogP of 3.54, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-hydroxy-3-[[4-(1,2,3-trihydroxypropyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 159122826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).